4-butyl-4-ethyloxolan-2-one

C10H18O2 — CID 4517557

IUPAC4-butyl-4-ethyloxolan-2-one
SMILESCCCCC1(CC)COC(=O)C1
InChIInChI=1S/C10H18O2/c1-3-5-6-10(4-2)7-9(11)12-8-10/h3-8H2,1-2H3
InChIKeyXNKPSAQZOXYRRQ-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.52
Rot. Bonds4

About 4-butyl-4-ethyloxolan-2-one

4-butyl-4-ethyloxolan-2-one (PubChem CID 4517557) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 4-butyl-4-ethyloxolan-2-one.

Molecular Properties

Compound Name4-butyl-4-ethyloxolan-2-one
PubChem CID4517557
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name4-butyl-4-ethyloxolan-2-one
SMILESCCCCC1(CC)COC(=O)C1
InChIInChI=1S/C10H18O2/c1-3-5-6-10(4-2)7-9(11)12-8-10/h3-8H2,1-2H3
InChIKeyXNKPSAQZOXYRRQ-UHFFFAOYSA-N
XLogP2.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-4-ethyloxolan-2-one?
The IUPAC name of 4-butyl-4-ethyloxolan-2-one (CID 4517557) is 4-butyl-4-ethyloxolan-2-one.
What is the SMILES notation for 4-butyl-4-ethyloxolan-2-one?
The canonical SMILES for 4-butyl-4-ethyloxolan-2-one is CCCCC1(CC)COC(=O)C1.
What is the InChIKey of 4-butyl-4-ethyloxolan-2-one?
The InChIKey is XNKPSAQZOXYRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-3-5-6-10(4-2)7-9(11)12-8-10/h3-8H2,1-2H3.
What are the key properties of 4-butyl-4-ethyloxolan-2-one?
4-butyl-4-ethyloxolan-2-one has a molecular weight of 170.25 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-4-ethyloxolan-2-one is sourced from PubChem (CID 4517557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).